In silico Targeting, inhibition and analysis of polyketide synthase enzyme in Aspergillus ssp.

ABSTRACT: Aflatoxins are toxic and carcinogenic components produced by some Aspergillus species such as Aspergillus flavus. Polyketide synthases enzyme (PKS) plays a central role in aflatoxin s biosynthesis of in Aspergillus flavus, especially the product template (PT) domain, which controls the aldol cyclization of the polyketide forerunner during the biosynthesis of the aflatoxin pathway process. Here, we apply the in silico approaches to validate 623 natural components obtained from the South African Natural Compound Database (SANCDB), to distinguish the PT domain s prospected inhibitors. From the 623 compounds, docking results showed that there are 330 different compounds with energy binding lower than the natural substrate (palmitic acid or PLM) of the Product Temple

SUBMITTER: Labib MM 

PROVIDER: S-EPMC7715038 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature